methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate

C22H36O7Si — CID 134946595

IUPACmethyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C1CC(=O)[C@@H]2C
InChIInChI=1S/C22H36O7Si/c1-13-14(23)9-15-20(5)12-28-18(25)22(20,26)16(29-30(7,8)19(2,3)4)10-21(13,15)11-17(24)27-6/h13,15-16,26H,9-12H2,1-8H3/t13-,15?,16+,20-,21+,22+/m0/s1
InChIKeyIUNKKQOXECBYKJ-WFYJEMOPSA-N
MW440.61 g/mol
LogP2.85
Rot. Bonds4

About methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate

methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate (PubChem CID 134946595) has the molecular formula C22H36O7Si and a molecular weight of 440.61 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
PubChem CID134946595
Molecular FormulaC22H36O7Si
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Namemethyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
SMILESCOC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C1CC(=O)[C@@H]2C
InChIInChI=1S/C22H36O7Si/c1-13-14(23)9-15-20(5)12-28-18(25)22(20,26)16(29-30(7,8)19(2,3)4)10-21(13,15)11-17(24)27-6/h13,15-16,26H,9-12H2,1-8H3/t13-,15?,16+,20-,21+,22+/m0/s1
InChIKeyIUNKKQOXECBYKJ-WFYJEMOPSA-N
XLogP2.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3aR,4R,5aS,6R,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 71469524
methyl 2-[(3aR,4R,5aS,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 135033243
(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione
CID 11716547
(1S,2R,6R,10R,11R,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-3,9,13-trione;ethane
CID 143183706
(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
CID 10621147
ethyl (1R,2S,4R,5S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11002864
(1R,2R,6R,7R,9S)-6-hydroxy-2-methyl-7-triethylsilyloxy-4,12-dioxatetracyclo[7.3.3.01,9.02,6]pentadecane-5,11,15-trione
CID 53344067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate (CID 134946595) is methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate is COC(=O)C[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]3(O)C(=O)OC[C@@]3(C)C1CC(=O)[C@@H]2C.
What is the InChIKey of methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
The InChIKey is IUNKKQOXECBYKJ-WFYJEMOPSA-N. The full InChI is InChI=1S/C22H36O7Si/c1-13-14(23)9-15-20(5)12-28-18(25)22(20,26)16(29-30(7,8)19(2,3)4)10-21(13,15)11-17(24)27-6/h13,15-16,26H,9-12H2,1-8H3/t13-,15?,16+,20-,21+,22+/m0/s1.
What are the key properties of methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate?
methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate has a molecular weight of 440.61 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate is sourced from PubChem (CID 134946595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).